4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide

• ChemBase编号: 690211
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2c(cncc2)C)C)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N(Cc1ccncc1C)C)C1CC1
• InChI: InChI=1S/C24H29N3O3/c1-17-15-25-12-9-20(17)16-26(2)23(28)18-5-7-21(8-6-18)30-22-10-13-27(14-11-22)24(29)19-3-4-19/h5-9,12,15,19,22H,3-4,10-11,13-14,16H2,1-2H3
• InChIKey: RZERDLHTJGRHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[(3-methylpyridin-4-yl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8916912
• LogD (pH = 7.4): 2.1619294
• Log P: 2.1672857
• 摩尔折射率: 116.0114 cm^3
• 极化性: 44.30231 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -3.74
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6